Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00233750

Structure

InChI Key LVUGJOSLIZEIRL-UHFFFAOYSA-N
Smiles O=C(CCCCC(=O)OCCCC1CCCCC1)OCCCC1CCCCC1
InChI
InChI=1S/C24H42O4/c25-23(27-19-9-15-21-11-3-1-4-12-21)17-7-8-18-24(26)28-20-10-16-22-13-5-2-6-14-22/h21-22H,1-20H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H42O4
Molecular Weight 394.31
AlogP 6.35
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 52.6
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 84731-68-0
NORMAN SUSDAT
PubChem 3020104
ChemSpider 2287094.0